A1IQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.26Å | |
| C1 | O2 | sing | 1.35Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.41Å | |
| C7 | O3 | doub | 1.22Å | 1.21Å | |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | F1 | sing | 1.40Å | 1.32Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | F3 | sing | 1.40Å | 1.32Å | |
| N2 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.75Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C20 | sing | 1.47Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 124.5° | 120.0° |
| O1 | C1 | C2 | 117.8° | 120.0° |
| O2 | C1 | C2 | 117.7° | 120.0° |
| C1 | O2 | H11 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | C22 | 120.5° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | C22 | 119.1° | 119.9° |
| C2 | C3 | H1 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H2 | 119.5° | 120.0° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | C21 | 118.4° | 120.1° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| C5 | C6 | N1 | 119.6° | 126.2° |
| C6 | C5 | C21 | 120.7° | 119.9° |
| C5 | C6 | C20 | 130.7° | 126.2° |
| C6 | N1 | N2 | 107.8° | 110.0° |
| N1 | C6 | C20 | 109.7° | 107.6° |
| N1 | N2 | C7 | 120.6° | 125.4° |
| N1 | N2 | C15 | 110.5° | 109.2° |
| N2 | C7 | O3 | 119.8° | 120.0° |
| N2 | C7 | C8 | 120.2° | 120.0° |
| C7 | N2 | C15 | 128.8° | 125.4° |
| O3 | C7 | C8 | 120.1° | 120.0° |
| C7 | C8 | C9 | 118.0° | 120.1° |
| C7 | C8 | C13 | 122.8° | 120.2° |
| C8 | C9 | CL1 | 120.7° | 120.1° |
| C8 | C9 | C10 | 121.7° | 119.8° |
| C9 | C8 | C13 | 119.2° | 119.7° |
| CL1 | C9 | C10 | 117.6° | 120.1° |
| C9 | C10 | C11 | 118.7° | 120.1° |
| C9 | C10 | H3 | 120.6° | 119.9° |
| C10 | C11 | C12 | 120.8° | 120.3° |
| C11 | C10 | H3 | 120.6° | 119.9° |
| C10 | C11 | H4 | 119.6° | 119.9° |
| C11 | C12 | C13 | 121.2° | 120.2° |
| C12 | C11 | H4 | 119.6° | 119.8° |
| C11 | C12 | H5 | 119.4° | 119.9° |
| C12 | C13 | C14 | 118.0° | 120.1° |
| C12 | C13 | C8 | 118.4° | 119.9° |
| C13 | C12 | H5 | 119.4° | 119.9° |
| C13 | C14 | F1 | 112.7° | 109.5° |
| C13 | C14 | F2 | 114.9° | 109.5° |
| C13 | C14 | F3 | 112.5° | 109.5° |
| C14 | C13 | C8 | 123.5° | 120.0° |
| F1 | C14 | F2 | 107.1° | 109.4° |
| F1 | C14 | F3 | 105.7° | 109.4° |
| F2 | C14 | F3 | 103.1° | 109.5° |
| N2 | C15 | C16 | 132.6° | 133.6° |
| N2 | C15 | C20 | 105.5° | 106.8° |
| C15 | C16 | C17 | 117.8° | 120.0° |
| C16 | C15 | C20 | 121.9° | 119.5° |
| C15 | C16 | H6 | 121.1° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.5° |
| C17 | C16 | H6 | 121.1° | 120.0° |
| C16 | C17 | H7 | 119.9° | 119.7° |
| C17 | C18 | CL2 | 118.6° | 119.8° |
| C17 | C18 | C19 | 122.8° | 120.5° |
| C18 | C17 | H7 | 119.9° | 119.7° |
| CL2 | C18 | C19 | 118.5° | 119.8° |
| C18 | C19 | C20 | 117.5° | 119.6° |
| C18 | C19 | H8 | 121.3° | 120.2° |
| C19 | C20 | C6 | 133.8° | 133.8° |
| C19 | C20 | C15 | 119.7° | 119.9° |
| C20 | C19 | H8 | 121.2° | 120.2° |
| C5 | C21 | C22 | 120.7° | 120.0° |
| C5 | C21 | H9 | 119.6° | 120.0° |
| C21 | C22 | C2 | 120.5° | 120.0° |
| C22 | C21 | H9 | 119.6° | 120.0° |
| C21 | C22 | H10 | 119.8° | 120.0° |
| C2 | C22 | H10 | 119.8° | 120.0° |
| C6 | C20 | C15 | 106.5° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.4° | 180.0° |
| O1 | C1 | C2 | C3 | 176.7° | 0.0° |
| O1 | C1 | C2 | C22 | 3.0° | 179.6° |
| O1 | C1 | O2 | H11 | 0.0° | 0.1° |
| O2 | C1 | C2 | C3 | 2.7° | 180.0° |
| O2 | C1 | C2 | C22 | 177.5° | 0.4° |
| C1 | C2 | C3 | C22 | 179.7° | 179.6° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C22 | C21 | 179.6° | 179.7° |
| C1 | C2 | C3 | H1 | 0.3° | 0.0° |
| C1 | C2 | C22 | H10 | 0.4° | 0.4° |
| C2 | C1 | O2 | H11 | 179.4° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C22 | C21 | 0.1° | 0.7° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C22 | H10 | 179.9° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 179.7° | 179.8° |
| C3 | C4 | C5 | C21 | 0.5° | 0.3° |
| C4 | C3 | C2 | C22 | 0.0° | 0.4° |
| C4 | C5 | C6 | C21 | 179.2° | 179.9° |
| C4 | C5 | C6 | N1 | 32.6° | 35.0° |
| C4 | C5 | C21 | C22 | 0.7° | 0.0° |
| C4 | C5 | C6 | C20 | 148.9° | 145.0° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C4 | C5 | C21 | H9 | 179.3° | 179.9° |
| C5 | C6 | N1 | C20 | 178.8° | 180.0° |
| C5 | C6 | N1 | N2 | 179.6° | 179.9° |
| C5 | C6 | C20 | C19 | 1.1° | 0.1° |
| C6 | C5 | C21 | C22 | 179.8° | 179.9° |
| C5 | C6 | C20 | C15 | 179.3° | 179.9° |
| C6 | C5 | C4 | H2 | 0.3° | 0.1° |
| C6 | C5 | C21 | H9 | 0.2° | 0.0° |
| C6 | N1 | N2 | C7 | 179.9° | 179.9° |
| C6 | N1 | N2 | C15 | 0.5° | 0.0° |
| N1 | C6 | C20 | C19 | 179.7° | 180.0° |
| N1 | C6 | C5 | C21 | 146.6° | 145.0° |
| N1 | C6 | C20 | C15 | 0.7° | 0.0° |
| N1 | N2 | C7 | C15 | 179.2° | 179.9° |
| N1 | N2 | C7 | O3 | 179.2° | 174.8° |
| N1 | N2 | C7 | C8 | 1.0° | 5.2° |
| N1 | N2 | C15 | C16 | 179.5° | 180.0° |
| N2 | N1 | C6 | C20 | 0.8° | 0.0° |
| N1 | N2 | C15 | C20 | 0.1° | 0.0° |
| N2 | C7 | O3 | C8 | 179.8° | 180.0° |
| N2 | C7 | C8 | C9 | 121.3° | 94.4° |
| C7 | N2 | C15 | C16 | 0.2° | 0.1° |
| N2 | C7 | C8 | C13 | 61.0° | 86.1° |
| C7 | N2 | C15 | C20 | 179.3° | 179.9° |
| O3 | C7 | C8 | C9 | 58.5° | 85.6° |
| O3 | C7 | N2 | C15 | 1.6° | 5.4° |
| O3 | C7 | C8 | C13 | 119.2° | 93.9° |
| C7 | C8 | C9 | C13 | 177.8° | 179.5° |
| C7 | C8 | C9 | CL1 | 1.3° | 0.0° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| C7 | C8 | C13 | C12 | 178.8° | 179.7° |
| C7 | C8 | C13 | C14 | 3.2° | 0.3° |
| C8 | C7 | N2 | C15 | 178.2° | 174.7° |
| C8 | C9 | CL1 | C10 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.6° |
| C9 | C8 | C13 | C12 | 1.1° | 0.3° |
| C9 | C8 | C13 | C14 | 179.1° | 179.7° |
| C8 | C9 | C10 | H3 | 179.2° | 179.8° |
| CL1 | C9 | C10 | C11 | 179.5° | 179.5° |
| CL1 | C9 | C8 | C13 | 179.1° | 179.5° |
| CL1 | C9 | C10 | H3 | 0.5° | 0.1° |
| C9 | C10 | C11 | H3 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C8 | C13 | 1.3° | 0.5° |
| C9 | C10 | C11 | H4 | 179.8° | 179.8° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 178.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.6° | 0.0° |
| C12 | C11 | C10 | H3 | 179.7° | 179.9° |
| C12 | C13 | C14 | C8 | 178.0° | 180.0° |
| C12 | C13 | C14 | F1 | 25.2° | 0.0° |
| C12 | C13 | C14 | F2 | 148.2° | 120.0° |
| C12 | C13 | C14 | F3 | 94.2° | 120.0° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C13 | C14 | F1 | F2 | 127.3° | 120.0° |
| C13 | C14 | F1 | F3 | 123.3° | 120.0° |
| C13 | C14 | F2 | F3 | 122.7° | 120.0° |
| C14 | C13 | C12 | H5 | 1.3° | 0.0° |
| F1 | C14 | F2 | F3 | 111.3° | 119.9° |
| F1 | C14 | C13 | C8 | 156.8° | 180.0° |
| F2 | C14 | C13 | C8 | 33.8° | 60.0° |
| F3 | C14 | C13 | C8 | 83.8° | 60.0° |
| N2 | C15 | C16 | C20 | 179.5° | 180.0° |
| N2 | C15 | C16 | C17 | 179.7° | 180.0° |
| N2 | C15 | C20 | C19 | 180.0° | 180.0° |
| N2 | C15 | C20 | C6 | 0.4° | 0.0° |
| N2 | C15 | C16 | H6 | 0.3° | 0.1° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.0° |
| C16 | C15 | C20 | C6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | CL2 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C15 | C20 | 0.2° | 0.0° |
| C17 | C18 | CL2 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | H6 | 179.9° | 179.9° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| CL2 | C18 | C19 | C20 | 179.9° | 180.0° |
| CL2 | C18 | C17 | H7 | 0.0° | 0.0° |
| CL2 | C18 | C19 | H8 | 0.1° | 0.0° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | C6 | 179.8° | 180.0° |
| C18 | C19 | C20 | C15 | 0.3° | 0.1° |
| C19 | C18 | C17 | H7 | 179.9° | 179.9° |
| C19 | C20 | C6 | C15 | 179.6° | 180.0° |
| C5 | C21 | C22 | H9 | 180.0° | 179.9° |
| C5 | C21 | C22 | C2 | 0.5° | 0.5° |
| C21 | C5 | C6 | C20 | 31.9° | 35.1° |
| C21 | C5 | C4 | H2 | 179.5° | 180.0° |
| C5 | C21 | C22 | H10 | 179.5° | 179.8° |
| C21 | C22 | C2 | H10 | 180.0° | 179.3° |
| C22 | C2 | C3 | H1 | 180.0° | 179.5° |
| C2 | C22 | C21 | H9 | 179.5° | 179.6° |
| C6 | C20 | C19 | H8 | 0.2° | 0.0° |
| C8 | C13 | C12 | H5 | 179.4° | 180.0° |
| C20 | C15 | C16 | H6 | 179.8° | 179.9° |
| C15 | C20 | C19 | H8 | 179.8° | 180.0° |
| H2 | C4 | C3 | H1 | 0.2° | 0.3° |
| H3 | C10 | C11 | H4 | 0.3° | 0.1° |
| H4 | C11 | C12 | H5 | 0.2° | 0.1° |
| H6 | C16 | C17 | H7 | 0.0° | 0.0° |
| H9 | C21 | C22 | H10 | 0.4° | 0.3° |
